{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.492562 0 0.762767 ] [ 0.507438 0 0.237233 ] [ 0.992562 0.5 0.762767 ] [ 0.007438 0.5 0.237233 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.017037 0.215318 0.308013 ] [ 0.982963 0.215318 0.691987 ] [ 0.982963 0.784682 0.691987 ] [ 0.017037 0.784682 0.308013 ] [ 0 0.5 0.5 ] [ 0 0.663 0 ] [ 0 0.337 0 ] [ 0.255077 0 0.652471 ] [ 0.744923 0 0.347529 ] [ 0.277275 0 0.112819 ] [ 0.722725 0 0.887181 ] [ 0.517037 0.715318 0.308013 ] [ 0.482963 0.715318 0.691987 ] [ 0.482963 0.284682 0.691987 ] [ 0.517037 0.284682 0.308013 ] [ 0.5 0 0.5 ] [ 0.5 0.163 0 ] [ 0.5 0.837 0 ] [ 0.755077 0.5 0.652471 ] [ 0.244923 0.5 0.347529 ] [ 0.777275 0.5 0.112819 ] [ 0.222725 0.5 0.887181 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Ag" "Ag" "Pd" "Pd" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.56759542476 "source-unit" "angstrom" } "b" { "source-value" 7.10102121504 "source-unit" "angstrom" } "c" { "source-value" 7.96529482884 "source-unit" "angstrom" } "beta" { "source-value" 115.784494448 "source-unit" "degree" } }